ZnI2
Zinc iodide · Zinc(II) iodide
Zinc iodide is an inorganic chemical compound that appears as a white, hygroscopic solid. It is frequently utilized in chemical synthesis and as a diagnostic agent in various industrial and laboratory settings.
IZn
Overview
Key Properties
Cross-validated computational properties for Zinc iodide, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
1.80–2.91 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
24
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZnI2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I41/acd (No. 142) | tetragonal | 2.91 | 0.0000 | -2.308 | 4.38 |
| R-3m (No. 166) | trigonal | 1.80 | 0.1413 | -2.167 | 5.09 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.0901 | -1.218 | 4.69 |
| R-3m (No. 166) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 6.87 |
| P1 (No. 1) | Triclinic | — | — | — | 3.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.24 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.13 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 9.78 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 4.31 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 4.85 |
Uses
Applications
Where Zinc iodide is used.
X-ray contrast mediumElectrolyte in batteriesChemical synthesis catalystComponent in metal-air batteries
Reference
Frequently Asked Questions
Common questions about Zinc iodide, answered from cross-validated data.
What is ZnI2?
Zinc iodide is an inorganic chemical compound that appears as a white, hygroscopic solid. It is frequently utilized in chemical synthesis and as a diagnostic agent in various industrial and laboratory settings.
More questions
What is ZnI2 used for?
Zinc iodide (ZnI2) is used in x-ray contrast medium, electrolyte in batteries, chemical synthesis catalyst, and component in metal-air batteries.
What is the band gap of ZnI2?
Zinc iodide (ZnI2) has a DFT-computed band gap of 1.80–2.91 eV across 24 reported structures.
Is ZnI2 a metal, semiconductor, or insulator?
With a band gap up to 2.91 eV it is a semiconductor.
Is ZnI2 thermodynamically stable?
Yes — Zinc iodide (ZnI2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnI2?
The lowest-energy reported polymorph of Zinc iodide (ZnI2) is tetragonal symmetry, space group I41/acd (No. 142).
What is the density of ZnI2?
The computed density of the ground-state structure of Zinc iodide (ZnI2) is 4.38 g/cm³.
How many polymorphs of ZnI2 are known?
24 structures of ZnI2 are reported across 3 databases, spanning 8 distinct space groups.
What elements does ZnI2 contain?
Zinc iodide (ZnI2) contains I and Zn (2 elements).
Where does the data for ZnI2 come from?
ZnI2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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